Open AccessResolution of structural heterogeneity in dynamic crystallography
Author(s) -
Ren Zhong,
Chan Peter W. Y.,
Moffat Keith,
Pai Emil F.,
Royer William E.,
Šrajer Vukica,
Yang Xiaojing
Publication year - 2013
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444913003454
Subject(s) - computer science , structural change , process (computing) , data mining , biological system , algorithm , biology , macroeconomics , economics , operating system
Dynamic behavior of proteins is critical to their function. X‐ray crystallography, a powerful yet mostly static technique, faces inherent challenges in acquiring dynamic information despite decades of effort. Dynamic `structural changes' are often indirectly inferred from `structural differences' by comparing related static structures. In contrast, the direct observation of dynamic structural changes requires the initiation of a biochemical reaction or process in a crystal. Both the direct and the indirect approaches share a common challenge in analysis: how to interpret the structural heterogeneity intrinsic to all dynamic processes. This paper presents a real‐space approach to this challenge, in which a suite of analytical methods and tools to identify and refine the mixed structural species present in multiple crystallographic data sets have been developed. These methods have been applied to representative scenarios in dynamic crystallography, and reveal structural information that is otherwise difficult to interpret or inaccessible using conventional methods.